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MMsINC code: MMs02827052

Type: Ionized
Formula: C₁₈H₃₁N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1ccc(NC(OCCCC)=O)cc1

InChI:

InChI=1/C18H30N2O4/c1-5-6-11-23-17(22)20-14-7-9-16(10-8-14)24-13-15(21)12-19-18(2,3)4/h7-10,15,19,21H,5-6,11-13H2,1-4H3,(H,20,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6232 kcal/mol

Physical Properties
Molecular Weight: 339.456 g/mol	logS: -3.28001	SlogP: 2.1368	Reactive groups: 0

Topological Properties
Globularity: 0.0336851	Sterimol/B1: 3.33461	Sterimol/B2: 3.48704	Sterimol/B3: 4.08178
Sterimol/B4: 4.98747	Sterimol/L: 23.1019

Surface and Volume Properties
Accessible surface: 688.742	Positive charged surface: 506.516	Negative charged surface: 182.226	Volume: 355.25
Hydrophobic surface: 508.267	Hydrophilic surface: 180.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02827051
PUBCHEM-ZINC01853478